Chlorine in PDB 4l0v: Tankyrase 2 in Complex with 4'-Chloro Flavone

All present enzymatic activity of Tankyrase 2 in Complex with 4'-Chloro Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 4'-Chloro Flavone, PDB code: 4l0v was solved by M.Narwal, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.90 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.100, 97.800, 118.300, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.6

The structure of Tankyrase 2 in Complex with 4'-Chloro Flavone also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Tankyrase 2 in Complex with 4'-Chloro Flavone (pdb code 4l0v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tankyrase 2 in Complex with 4'-Chloro Flavone, PDB code: 4l0v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tankyrase 2 in Complex with 4'-Chloro Flavone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tankyrase 2 in Complex with 4'-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:47.4 occ:1.00 CL1 A:1V11201 0.0 47.4 1.0 CAK A:1V11201 1.7 28.1 1.0 CAM A:1V11201 2.7 28.4 1.0 CAL A:1V11201 2.7 27.7 1.0 CE2 A:PHE1035 3.7 30.2 1.0 O A:HOH1339 3.7 35.4 1.0 CAI A:1V11201 4.0 23.1 1.0 CAJ A:1V11201 4.0 23.4 1.0 O A:ALA1049 4.0 25.1 1.0 CD1 A:ILE1075 4.2 26.8 1.0 CG1 A:ILE1075 4.4 24.4 1.0 CZ A:PHE1035 4.4 31.5 1.0 CAG A:1V11201 4.5 22.5 1.0 CD2 A:PHE1035 4.6 29.3 1.0 C A:ALA1049 4.8 24.5 1.0 O A:HIS1048 4.8 23.5 1.0 O A:HOH1370 4.8 33.0 1.0 CA A:TYR1050 4.9 23.4 1.0 CD A:PRO1034 5.0 21.4 1.0

Chlorine binding site 2 out of 2 in the Tankyrase 2 in Complex with 4'-Chloro Flavone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tankyrase 2 in Complex with 4'-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:48.3 occ:1.00 CL1 B:1V11201 0.0 48.3 1.0 CAK B:1V11201 1.7 28.1 1.0 CAM B:1V11201 2.7 24.5 1.0 CAL B:1V11201 2.7 25.8 1.0 CE2 B:PHE1035 3.7 33.5 1.0 CAI B:1V11201 4.0 22.6 1.0 CAJ B:1V11201 4.0 23.1 1.0 O B:ALA1049 4.0 29.9 1.0 O B:HOH1414 4.0 41.7 1.0 CD1 B:ILE1075 4.2 28.6 1.0 CG1 B:ILE1075 4.3 26.8 1.0 CZ B:PHE1035 4.4 34.9 1.0 CAG B:1V11201 4.5 21.5 1.0 CD2 B:PHE1035 4.5 29.5 1.0 O B:HOH1321 4.7 29.4 1.0 C B:ALA1049 4.9 28.2 1.0 CD B:PRO1034 4.9 22.7 1.0 O B:HIS1048 4.9 28.5 1.0 CA B:TYR1050 5.0 27.7 1.0

M.Narwal, J.Koivunen, T.Haikarainen, E.Obaji, O.E.Legala, H.Venkannagari, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Discovery of Tankyrase Inhibiting Flavones with Increased Potency and Isoenzyme Selectivity. J.Med.Chem. V. 56 7880 2013.
ISSN: ISSN 0022-2623
PubMed: 24116873
DOI: 10.1021/JM401463Y